4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C39H35N3O8S2 — CID 71243985

About 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 71243985) has the molecular formula C39H35N3O8S2 and a molecular weight of 737.86 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 71243985
• Molecular Formula: C39H35N3O8S2
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.19
• IUPAC Name: 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
• InChI: InChI=1S/C39H35N3O8S2/c1-42(30-21-17-27(18-22-30)39(47)48)52(49,50)31-6-4-5-28(23-31)35(43)41-37-34(32-7-2-3-8-33(32)51-37)36(44)40-29-19-13-25(14-20-29)10-9-24-11-15-26(16-12-24)38(45)46/h4-6,11-23H,2-3,7-10H2,1H3,(H,40,44)(H,41,43)(H,45,46)(H,47,48)
• InChIKey: LKAVQXPBVARQQY-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 71243985) is 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is LKAVQXPBVARQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O8S2/c1-42(30-21-17-27(18-22-30)39(47)48)52(49,50)31-6-4-5-28(23-31)35(43)41-37-34(32-7-2-3-8-33(32)51-37)36(44)40-29-19-13-25(14-20-29)10-9-24-11-15-26(16-12-24)38(45)46/h4-6,11-23H,2-3,7-10H2,1H3,(H,40,44)(H,41,43)(H,45,46)(H,47,48).

What are the key properties of 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 737.86 g/mol, XLogP of 7.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[(4-carboxyphenyl)-methylsulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 71243985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).